Crystallography Open Database

Information card for entry 7246572

Preview

Coordinates	7246572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 Cl N2 O2 P
Calculated formula	C18 H28 Cl N2 O2 P
SMILES	Clc1ccc(OP(=O)(NC2CCCCC2)NC2CCCCC2)cc1
Title of publication	Competing and directing interactions in new phosphoramide/thiophosphoramide structures: energy considerations and evidence for CH⋯HC contacts and aliphatic–aromatic stacking
Authors of publication	Hosseinpoor, Saeed; Pourayoubi, Mehrdad; Abrishami, Mozhgan; Sobati, Marjan; Karimi Ahmadabad, Fatemeh; Sabbaghi, Fahimeh; Nečas, Marek; Dušek, Michal; Kučeráková, Monika; Kaur, Manpreet
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	17
Pages of publication	2557 - 2569
a	11.2653 ± 0.0002 Å
b	19.0533 ± 0.0004 Å
c	8.9226 ± 0.0002 Å
α	90°
β	99.3906 ± 0.0019°
γ	90°
Cell volume	1889.49 ± 0.07 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.0537
Goodness-of-fit parameter for significantly intense reflections	2.14
Goodness-of-fit parameter for all reflections included in the refinement	2.12
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283195 (current)	2023-05-05	cif/ Updating files of 7246569, 7246570, 7246571, 7246572, 7246573 Original log message: Adding full bibliography for 7246569--7246573.cif.	7246572.cif
282488	2023-04-07	cif/ Adding structures of 7246569, 7246570, 7246571, 7246572, 7246573 via cif-deposit CGI script.	7246572.cif